@MOLECULE 71314744 59 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6788 -1.3662 -9.1447 Cl 1 noname -0.1262 2 O1 -1.4351 -6.3056 -6.3019 O.3 1 noname -0.2016 3 O2 -1.9295 -8.4810 -5.4358 O.2 1 noname -0.2536 4 O3 3.9116 2.1309 -2.5654 O.2 1 noname -0.3012 5 C1 1.9255 -5.0128 -7.3305 C.3 1 noname -0.0316 6 C2 1.0745 -6.1134 -6.6326 C.3 1 noname -0.0075 7 C3 1.2199 -3.7647 -6.6927 C.3 1 noname -0.0265 8 C4 -0.3280 -4.0365 -6.7167 C.3 1 noname 0.0009 9 C5 -0.2698 -5.4914 -6.0755 C.3 1 noname 0.0872 10 C6 1.3228 -6.1968 -8.1345 C.3 1 noname -0.0438 11 C7 1.6802 -2.2541 -6.8131 C.3 1 noname -0.0297 12 C8 0.8793 -1.4236 -5.6884 C.3 1 noname -0.0287 13 C9 -1.1992 -2.9727 -5.9733 C.3 1 noname -0.0445 14 C10 -0.2062 -5.4764 -4.5124 C.3 1 noname -0.0131 15 C11 -0.6648 -1.5186 -5.9614 C.3 1 noname -0.0487 16 C12 3.2429 -2.1439 -6.6018 C.3 1 noname -0.0206 17 C13 -0.9563 -3.9921 -8.1487 C.3 1 noname -0.0566 18 C14 1.4490 0.0376 -5.3948 C.3 1 noname -0.0076 19 C15 -0.8316 -6.7696 -4.0224 C.3 1 noname 0.0365 20 C16 3.7690 -0.7659 -6.2185 C.3 1 noname -0.0267 21 C17 2.9307 -0.0017 -5.3112 C.2 1 noname -0.0339 22 C18 -1.4649 -7.3291 -5.2950 C.2 1 noname 0.1421 23 C19 0.8309 0.6674 -4.0726 C.3 1 noname -0.0366 24 C20 4.0909 -2.4733 -7.8441 C.3 1 noname 0.0257 25 C21 1.0863 1.0348 -6.5336 C.3 1 noname -0.0556 26 C22 3.6752 0.7199 -4.4477 C.2 1 noname 0.0228 27 C23 1.6360 1.8472 -3.4419 C.3 1 noname 0.0110 28 C24 3.1658 1.6021 -3.4178 C.2 1 noname 0.0936 29 H1 2.9885 -5.1464 -7.1319 H 1 noname 0.0310 30 H2 1.6856 -6.7674 -6.0006 H 1 noname 0.0335 31 H3 1.5741 -3.8876 -5.6623 H 1 noname 0.0315 32 H4 0.4351 -5.8586 -8.6689 H 1 noname 0.0273 33 H5 2.1586 -6.7493 -8.5639 H 1 noname 0.0273 34 H6 1.4068 -1.8554 -7.8012 H 1 noname 0.0312 35 H7 1.0267 -1.9471 -4.7318 H 1 noname 0.0314 36 H8 -2.2111 -2.9846 -6.3783 H 1 noname 0.0273 37 H9 -1.1999 -3.2846 -4.9289 H 1 noname 0.0273 38 H10 -0.7787 -4.6296 -4.1336 H 1 noname 0.0302 39 H11 0.8130 -5.3518 -4.1467 H 1 noname 0.0302 40 H12 -1.2028 -0.9399 -5.2106 H 1 noname 0.0270 41 H13 -0.8355 -1.0564 -6.9337 H 1 noname 0.0270 42 H14 3.5641 -2.7906 -5.7843 H 1 noname 0.0321 43 H15 -2.0264 -4.1890 -8.0823 H 1 noname 0.0237 44 H16 -0.7947 -3.0068 -8.5860 H 1 noname 0.0237 45 H17 -0.4858 -4.7495 -8.7756 H 1 noname 0.0237 46 H18 -1.6130 -6.5433 -3.2969 H 1 noname 0.0373 47 H19 -0.1350 -7.5003 -3.6113 H 1 noname 0.0373 48 H20 3.9529 -0.1831 -7.1211 H 1 noname 0.0316 49 H21 4.7723 -0.8423 -5.7991 H 1 noname 0.0316 50 H22 -0.1923 0.9888 -4.2672 H 1 noname 0.0280 51 H23 0.8539 -0.1309 -3.3309 H 1 noname 0.0280 52 H24 3.8894 -3.4967 -8.1606 H 1 noname 0.0438 53 H25 5.1482 -2.3698 -7.6002 H 1 noname 0.0438 54 H26 1.4914 2.0188 -6.2977 H 1 noname 0.0239 55 H27 0.0023 1.1010 -6.6270 H 1 noname 0.0239 56 H28 1.5111 0.6828 -7.4737 H 1 noname 0.0239 57 H29 4.6589 0.6391 -4.5250 H 1 noname 0.0659 58 H30 1.2809 2.0279 -2.4273 H 1 noname 0.0350 59 H31 1.4780 2.7742 -3.9931 H 1 noname 0.0350 @BOND 1 1 24 1 2 9 2 1 3 2 22 1 4 3 22 2 5 4 28 2 6 5 6 1 7 5 7 1 8 5 10 1 9 5 29 1 10 6 9 1 11 6 10 1 12 6 30 1 13 7 8 1 14 7 11 1 15 7 31 1 16 8 9 1 17 8 13 1 18 8 17 1 19 9 14 1 20 10 32 1 21 10 33 1 22 11 12 1 23 11 16 1 24 11 34 1 25 12 15 1 26 12 18 1 27 12 35 1 28 13 15 1 29 13 36 1 30 13 37 1 31 14 19 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 16 20 1 37 16 24 1 38 16 42 1 39 17 43 1 40 17 44 1 41 17 45 1 42 18 21 1 43 18 23 1 44 18 25 1 45 19 22 1 46 19 46 1 47 19 47 1 48 20 21 1 49 20 48 1 50 20 49 1 51 21 26 2 52 23 27 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 26 28 1 61 26 57 1 62 27 28 1 63 27 58 1 64 27 59 1 @SUBSTRUCTURE 1 noname 1